5-(trifluoromethyl)pyrazole-1-carbothioamide

C5H4F3N3S — CID 87740592

IUPAC5-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nccc1C(F)(F)F
InChIInChI=1S/C5H4F3N3S/c6-5(7,8)3-1-2-10-11(3)4(9)12/h1-2H,(H2,9,12)
InChIKeyCEIKFFGRFPPIFX-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.99
Rot. Bonds

About 5-(trifluoromethyl)pyrazole-1-carbothioamide

5-(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 87740592) has the molecular formula C5H4F3N3S and a molecular weight of 195.17 g/mol. Its IUPAC name is 5-(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID87740592
Molecular FormulaC5H4F3N3S
Molecular Weight195.17 g/mol
Exact Mass195.01
IUPAC Name5-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESNC(=S)n1nccc1C(F)(F)F
InChIInChI=1S/C5H4F3N3S/c6-5(7,8)3-1-2-10-11(3)4(9)12/h1-2H,(H2,9,12)
InChIKeyCEIKFFGRFPPIFX-UHFFFAOYSA-N
XLogP0.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(Difluoromethyl)pyrazole-1-carboxamide
CID 57155417
5-(Difluoromethyl)pyrazole-1-carboxamide
CID 89977566
5-(Trifluoromethyl)pyrazole-1-carboxamide
CID 89977675
3-(Trifluoromethyl)pyrazole-1-carboxamide
CID 118051784
Methane;3-(trifluoromethyl)pyrazole-1-carboxamide
CID 129285718
3-(Trifluoromethyl)pyrazole-1-carbothioamide
CID 142767908
[3-(Trifluoromethyl)pyrazol-1-yl]methanamine
CID 154938291
(NE)-N-[(Z)-3-amino-4,4,4-trifluorobut-2-enylidene]-3-(trifluoromethyl)pyrazole-1-carboximidamide
CID 155260287
5-[5-(Difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-amine
CID 171818983
N'-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]-3-(trifluoromethyl)pyrazole-1-carboximidamide
CID 173895922
3-(Trifluoromethyl)pyrazole-1-carboximidamide
CID 175197891
3-Methylpyrazole-1-carbothioamide
CID 5130173

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of 5-(trifluoromethyl)pyrazole-1-carbothioamide (CID 87740592) is 5-(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for 5-(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for 5-(trifluoromethyl)pyrazole-1-carbothioamide is NC(=S)n1nccc1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is CEIKFFGRFPPIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3S/c6-5(7,8)3-1-2-10-11(3)4(9)12/h1-2H,(H2,9,12).
What are the key properties of 5-(trifluoromethyl)pyrazole-1-carbothioamide?
5-(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 195.17 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 87740592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).